58687-99-3
2,11,20,29-TETRA-TERT-BUTYL-2,3-NAPHTHALOCYANINE
Name2,11,20,29-TETRA-TERT-BUTYL-2,3-NAPHTHALOCYANINE
1Identification
【Name】
2,11,20,29-TETRA-TERT-BUTYL-2,3-NAPHTHALOCYANINE
【CAS】
【MDL】
MFCD00192468
【English Synonyms】
【Formula】
C64 H58 N8
【MolWeight】
939.218
【Inchi】
InChI=1S/C64H58N8/c1-61(2,3)41-17-13-33-25-45-49(29-37(33)21-41)57-65-53(45)70-58-51-31-39-23-43(63(7,8)9)19-15-35(39)27-47(51)55(67-58)72-60-52-32-40-24-44(64(10,11)12)20-16-36(40)28-48(52)56(68-60)71-59-50-30-38-22-42(62(4,5)6)18-14-34(38)26-46(50)54(66-59)69-57/h13-32H,1-12H3,(H2,65,66,67,68,69,70,71,72)
【InChIKey】
InChIKey=FZJGGSUDHJDHRJ-UHFFFAOYSA-N
【SMILES】
CC(C)(C)c1ccc2cc3c(cc2c1)c/4[nH]c3/nc/5\nc(/nc\6/c7cc8cc(ccc8cc7/c(/[nH]6)n/c-9n/c(n4)/c1c9cc2cc(ccc2c1)C(C)(C)C)C(C)(C)C)-c1c5cc2cc(ccc2c1)C(C)(C)C
【MOL File】
2,11,20,29-TETRA-TER….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:8
XLogP3:0.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
2,11,20,29-TETRA-TERT-BUTYL-2,3-NAPHTHALOCYANINE.cml